N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C24H25FN4O2 — CID 20964759

IUPACN-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccc(C)c(CNC(=O)c2cc3n(n2)CCCN(Cc2ccc(F)cc2)C3=O)c1
InChIInChI=1S/C24H25FN4O2/c1-16-4-5-17(2)19(12-16)14-26-23(30)21-13-22-24(31)28(10-3-11-29(22)27-21)15-18-6-8-20(25)9-7-18/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,26,30)
InChIKeyGJMMKOVIZPQKMK-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.62
Rot. Bonds5

About N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 20964759) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID20964759
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccc(C)c(CNC(=O)c2cc3n(n2)CCCN(Cc2ccc(F)cc2)C3=O)c1
InChIInChI=1S/C24H25FN4O2/c1-16-4-5-17(2)19(12-16)14-26-23(30)21-13-22-24(31)28(10-3-11-29(22)27-21)15-18-6-8-20(25)9-7-18/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,26,30)
InChIKeyGJMMKOVIZPQKMK-UHFFFAOYSA-N
XLogP3.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 20964759) is N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1ccc(C)c(CNC(=O)c2cc3n(n2)CCCN(Cc2ccc(F)cc2)C3=O)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is GJMMKOVIZPQKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-16-4-5-17(2)19(12-16)14-26-23(30)21-13-22-24(31)28(10-3-11-29(22)27-21)15-18-6-8-20(25)9-7-18/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,26,30).
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 20964759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).